(2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone

C15H14BrNO — CID 98749698

IUPAC(2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone
SMILESCc1cc(C)cc(C(=O)[C@H](Br)c2ccncc2)c1
InChIInChI=1S/C15H14BrNO/c1-10-7-11(2)9-13(8-10)15(18)14(16)12-3-5-17-6-4-12/h3-9,14H,1-2H3/t14-/m1/s1
InChIKeyAPBLTHAVGMLRGP-CQSZACIVSA-N
MW304.19 g/mol
LogP4.02
Rot. Bonds3

About (2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone

(2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone (PubChem CID 98749698) has the molecular formula C15H14BrNO and a molecular weight of 304.19 g/mol. Its IUPAC name is (2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name(2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone
PubChem CID98749698
Molecular FormulaC15H14BrNO
Molecular Weight304.19 g/mol
Exact Mass303.03
IUPAC Name(2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone
SMILESCc1cc(C)cc(C(=O)[C@H](Br)c2ccncc2)c1
InChIInChI=1S/C15H14BrNO/c1-10-7-11(2)9-13(8-10)15(18)14(16)12-3-5-17-6-4-12/h3-9,14H,1-2H3/t14-/m1/s1
InChIKeyAPBLTHAVGMLRGP-CQSZACIVSA-N
XLogP4.02
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 22282327
2-bromo-1-(3,5-dimethylphenyl)-2-(2,6-dimethyl-4-pyridinyl)ethanone
CID 22282279
2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone
CID 22282239
(2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone
CID 99647138
2-bromo-1-naphthalen-2-yl-2-pyridin-4-ylethanone
CID 22282349
(2R)-2-bromo-1-(3-ethylphenyl)-2-pyridin-4-ylethanone
CID 99717827
(2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 99640942
2-bromo-1-(2-methylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 11303227
tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 99646792
(2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone
CID 99717814
2-bromo-2-(4-methoxyphenyl)-1-pyridin-4-ylethanone;hydrobromide
CID 18510988
2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 22282232

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone?
The IUPAC name of (2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone (CID 98749698) is (2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone.
What is the SMILES notation for (2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone?
The canonical SMILES for (2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone is Cc1cc(C)cc(C(=O)[C@H](Br)c2ccncc2)c1.
What is the InChIKey of (2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone?
The InChIKey is APBLTHAVGMLRGP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H14BrNO/c1-10-7-11(2)9-13(8-10)15(18)14(16)12-3-5-17-6-4-12/h3-9,14H,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone?
(2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone has a molecular weight of 304.19 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone is sourced from PubChem (CID 98749698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).